PubChemLite - 72428-22-9 (C23H28N4O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NNC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)C

InChI

InChI=1S/C23H28N4O4/c1-3-30-23(29)26-25-22(28)18-12-31-13(2)17-11-27-9-8-15-14-6-4-5-7-19(14)24-21(15)20(27)10-16(17)18/h4-7,12-13,16-17,20,24H,3,8-11H2,1-2H3,(H,25,28)(H,26,29)/t13-,16-,17-,20-/m0/s1

InChIKey

IMCUYCGIDHSEJR-FDRFZEDHSA-N

Compound name

ethyl N-[[(1S,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carbonyl]amino]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.21834	196.6
[M+Na]+	447.20028	200.5
[M-H]-	423.20378	199.1
[M+NH4]+	442.24488	206.7
[M+K]+	463.17422	196.4
[M+H-H2O]+	407.20832	187.4
[M+HCOO]-	469.20926	205.9
[M+CH3COO]-	483.22491	203.0
[M+Na-2H]-	445.18573	198.8
[M]+	424.21051	194.5
[M]-	424.21161	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.21834

196.6

[M+Na]+

447.20028

200.5

[M-H]-

423.20378

199.1

[M+NH4]+

442.24488

206.7

[M+K]+

463.17422

196.4

[M+H-H2O]+

407.20832

187.4

[M+HCOO]-

469.20926

205.9

[M+CH3COO]-

483.22491

203.0

[M+Na-2H]-

445.18573

198.8

[M]+

424.21051

194.5

[M]-

424.21161

194.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

72428-22-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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